(6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile

C55H55FN10O5S — CID 160803979

About (6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile

(6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile (PubChem CID 160803979) has the molecular formula C55H55FN10O5S and a molecular weight of 987.17 g/mol. Its IUPAC name is (6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile.

Molecular Properties

• Compound Name: (6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile
• PubChem CID: 160803979
• Molecular Formula: C55H55FN10O5S
• Molecular Weight: 987.17 g/mol
• Exact Mass: 986.41
• IUPAC Name: (6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile
• SMILES: CN1C(=O)C[C@@](C)(c2ccc(F)c(-c3cccc(C#N)c3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3ccc4c(c3)OCO4)c2)N=C1N.Cc1cccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1
• InChI: InChI=1S/C19H17FN4O.C19H19N3O3.C17H19N3OS/c1-19(10-17(25)24(2)18(22)23-19)14-6-7-16(20)15(9-14)13-5-3-4-12(8-13)11-21;1-19(10-17(23)22(2)18(20)21-19)14-5-3-4-12(8-14)13-6-7-15-16(9-13)25-11-24-15;1-11-5-4-6-12(7-11)13-8-14(22-10-13)17(2)9-15(21)20(3)16(18)19-17/h3-9H,10H2,1-2H3,(H2,22,23);3-9H,10-11H2,1-2H3,(H2,20,21);4-8,10H,9H2,1-3H3,(H2,18,19)/t2*19-;17-/m000/s1
• InChIKey: SDLHCDLKRJDEMJ-HWDXGLGZSA-N
• XLogP: 8.35
• TPSA: 218.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.17
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile?

The IUPAC name of (6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile (CID 160803979) is (6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile.

What is the SMILES notation for (6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile?

The canonical SMILES for (6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile is CN1C(=O)C[C@@](C)(c2ccc(F)c(-c3cccc(C#N)c3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3ccc4c(c3)OCO4)c2)N=C1N.Cc1cccc(-c2csc([C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.

What is the InChIKey of (6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile?

The InChIKey is SDLHCDLKRJDEMJ-HWDXGLGZSA-N. The full InChI is InChI=1S/C19H17FN4O.C19H19N3O3.C17H19N3OS/c1-19(10-17(25)24(2)18(22)23-19)14-6-7-16(20)15(9-14)13-5-3-4-12(8-13)11-21;1-19(10-17(23)22(2)18(20)21-19)14-5-3-4-12(8-14)13-6-7-15-16(9-13)25-11-24-15;1-11-5-4-6-12(7-11)13-8-14(22-10-13)17(2)9-15(21)20(3)16(18)19-17/h3-9H,10H2,1-2H3,(H2,22,23);3-9H,10-11H2,1-2H3,(H2,20,21);4-8,10H,9H2,1-3H3,(H2,18,19)/t2*19-;17-/m000/s1.

What are the key properties of (6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile?

(6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile has a molecular weight of 987.17 g/mol, XLogP of 8.35, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-[3-(1,3-benzodioxol-5-yl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[4-(3-methylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorophenyl]benzonitrile is sourced from PubChem (CID 160803979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).